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Monday, March 28, 2011

CDK 1.2.8: the changes, the authors, and the reviewers

CDK 1.2.8 is one more bug fix release in the 1.2 series.

The changes
The changes include another few new atom types and fixes of recognition of earlier defined atom types, further widening the scope of chemistry recognized by the 1.2 series. It also has a few other minor fixes, as listed below.
  • fixed pdb_atomtypes.xml errors mentioned in https://sourceforge.net/mailarchive/message.php?msg_id=27206678, including the nigly vdwRadius for GLN.CD 3ab7c25
  • whitespace-only: alignment of TYR-section 5b51e15
  • Added two new authors f72be81
  • Fixed a concurrency error, caused by the use of a static field which was not supposed to be static, as the classes are instantiated just to allow customization 9f54afc
  • Fixed the use of the proper Convertor 3ea9180
  • Added the Co(3+) atom type (fixes #3093644) c368c3d
  • Added the unit test phosphine for bug #3190151 851c1a6
  • Added a unit test for a phosphor without explicit or implicit hydrogens b35f3bf
  • Updated OrderQueryBond in SMARTS & isomorphism matching so that we correctly match when faced with aromatic bonds (rather than just looking at the bond order) 15f64ff

The authors
4  Egon Willighagen 
2  Jules Kerssemakers 
1  Julio Peironcely 
1  Rajarshi Guha 

The reviewers
5  Rajarshi  Guha 
3  Egon Willighagen